I want to design a donor and acceptor molecules which can undergo triplet-triplet electron transfer. How should I use Gaussian to find that? I taught maybe I should compare the donor LUMO (in T1 state) with acceptor LUMO (in S1 state) to see how much they are energetically close to each other. But I'm sure I'm missing some important other factors. I appreciate if someone can help me in this case.
Dear Ashkan,
It's very important calculate the LUMO and HOMO energy with the difference between them at a suitable method of quantum chemical calculation and later will decide the energetically behavior for your system. And follow the scientific articles which include the:
-Triplet-triplet energy-transfer coupling: Theory and calculation
-Calculation of triplet–triplet energy transfer rates from emission
and absorption spectra. The quenching of hemicarcerated triplet
biacetyl by aromatic hydrocarbons
Regards,
Thanks for the time you devoted to me, Qhatan! Also, thanks for your helpful answer.
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